HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 10.152 | 16.237 | 23.923 | 90.00 | 114.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.944 | 16.526 | 23.528 | 90.00 | 114.81 | 90.00 | -2401.624 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 9.825 | 16.077 | 23.823 | 90.00 | 114.14 | 90.00 | -254150.095 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 10.153 | 16.243 | 23.928 | 90.00 | 114.88 | 90.00 | -2395.713 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.965 | 16.475 | 23.566 | 90.00 | 114.59 | 90.00 | -2400.819 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.842 | 16.219 | 23.604 | 90.00 | 113.75 | 90.00 | -254149.673 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.068 | 16.523 | 23.634 | 90.00 | 114.30 | 90.00 | -2395.441 eV | 0.68% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.